What’s New¶

0.3 (2017-09-20)¶

ESPEI input is now described by a file. This change is breaking. Old command line arguments are not supported. See Writing input files for a full description of all the inputs.
New input options are supported, including modifying the number of chains and standard deviation from the mean
ESPEI is now available on conda-forge
TinyDB 2 support is dropped in favor of TinyDB 3 for conda-forge deployment
Allow for restarting previous mcmc calculations with a trace file
Add Cu-Mg example to documentation

Fixes to the 0.2 release plotting interface

multiplot is renamed from multi_plot, as in docs.
Fixed an issue where phases in datasets, but not in equilibrium were not plotted by dataplot and raised an error.

New multiplot interface for convienent plotting of phase diagrams + data. dataplot function underlies key data plotting features and can be used with eqplot. See their API docs for examples. Will break existing code using multiplot.
MPI support for local/HPC runs. Only single node runs are explictly supported currently. Use --scheduler='MPIPool' command line option. Requires mpi4py.
Default debug reporting of acceptance ratios
Option (and default) to output the log probability array matching the trace. Use --probfile option to control.
Optimal parameters are now chosen based on lowest error in chain.
Bug fixes including
- py2/3 compatibiltiy
- unicode datasets
- handling of singular matrix errors from pycalphad’s equilibrium
- reporting of failed conditions

Significant error checking of JSON inputs.
Add new --check-datasets option to check the datasets at path. It should be run before you run ESPEI fittings. All errors must be resolved before you run.
Move the espei script module from fit.py to run_espei.py.
Better docs building with mocking
Google docstrings are now NumPy docstrings

ESPEI is now a package! New features include